Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions [electronic resource].
- Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2018. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- Article numbers 076,401 : digital, PDF file
- Additional Creators:
- United States. Department of Energy. Office of Basic Energy Sciences, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons in a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.
- Published through SciTech Connect., 02/14/2018., "2017-224--1373", "2017-224, 2330, 1373", Physical Review Letters 120 7 ISSN 0031-9007; PRLTAO AM, Valentin V. Karasiev; James W. Dufty; S. B. Trickey., and Univ. of Rochester, NY (United States). Lab. for Laser Energetics
- Funding Information:
- NA0001944 and SC0002139
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